4-[(2-bromo-5-fluorophenyl)methyl]-1-[2-[4-(dimethylsulfamoylamino)cyclohexyl]ethyl]piperidine

C22H35BrFN3O2S — CID 23028921

IUPAC4-[(2-bromo-5-fluorophenyl)methyl]-1-[2-[4-(dimethylsulfamoylamino)cyclohexyl]ethyl]piperidine
SMILESCN(C)S(=O)(=O)NC1CCC(CCN2CCC(Cc3cc(F)ccc3Br)CC2)CC1
InChIInChI=1S/C22H35BrFN3O2S/c1-26(2)30(28,29)25-21-6-3-17(4-7-21)9-12-27-13-10-18(11-14-27)15-19-16-20(24)5-8-22(19)23/h5,8,16-18,21,25H,3-4,6-7,9-15H2,1-2H3
InChIKeyQQVUGFLMBSEATN-UHFFFAOYSA-N
MW504.51 g/mol
LogP4.19
Rot. Bonds8

About 4-[(2-bromo-5-fluorophenyl)methyl]-1-[2-[4-(dimethylsulfamoylamino)cyclohexyl]ethyl]piperidine

4-[(2-bromo-5-fluorophenyl)methyl]-1-[2-[4-(dimethylsulfamoylamino)cyclohexyl]ethyl]piperidine (PubChem CID 23028921) has the molecular formula C22H35BrFN3O2S and a molecular weight of 504.51 g/mol. Its IUPAC name is 4-[(2-bromo-5-fluorophenyl)methyl]-1-[2-[4-(dimethylsulfamoylamino)cyclohexyl]ethyl]piperidine.

Molecular Properties

Compound Name4-[(2-bromo-5-fluorophenyl)methyl]-1-[2-[4-(dimethylsulfamoylamino)cyclohexyl]ethyl]piperidine
PubChem CID23028921
Molecular FormulaC22H35BrFN3O2S
Molecular Weight504.51 g/mol
Exact Mass503.16
IUPAC Name4-[(2-bromo-5-fluorophenyl)methyl]-1-[2-[4-(dimethylsulfamoylamino)cyclohexyl]ethyl]piperidine
SMILESCN(C)S(=O)(=O)NC1CCC(CCN2CCC(Cc3cc(F)ccc3Br)CC2)CC1
InChIInChI=1S/C22H35BrFN3O2S/c1-26(2)30(28,29)25-21-6-3-17(4-7-21)9-12-27-13-10-18(11-14-27)15-19-16-20(24)5-8-22(19)23/h5,8,16-18,21,25H,3-4,6-7,9-15H2,1-2H3
InChIKeyQQVUGFLMBSEATN-UHFFFAOYSA-N
XLogP4.19
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.51
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-bromo-5-fluorophenyl)methyl]-1-[2-[4-(dimethylsulfamoylamino)cyclohexyl]ethyl]piperidine?
The IUPAC name of 4-[(2-bromo-5-fluorophenyl)methyl]-1-[2-[4-(dimethylsulfamoylamino)cyclohexyl]ethyl]piperidine (CID 23028921) is 4-[(2-bromo-5-fluorophenyl)methyl]-1-[2-[4-(dimethylsulfamoylamino)cyclohexyl]ethyl]piperidine.
What is the SMILES notation for 4-[(2-bromo-5-fluorophenyl)methyl]-1-[2-[4-(dimethylsulfamoylamino)cyclohexyl]ethyl]piperidine?
The canonical SMILES for 4-[(2-bromo-5-fluorophenyl)methyl]-1-[2-[4-(dimethylsulfamoylamino)cyclohexyl]ethyl]piperidine is CN(C)S(=O)(=O)NC1CCC(CCN2CCC(Cc3cc(F)ccc3Br)CC2)CC1.
What is the InChIKey of 4-[(2-bromo-5-fluorophenyl)methyl]-1-[2-[4-(dimethylsulfamoylamino)cyclohexyl]ethyl]piperidine?
The InChIKey is QQVUGFLMBSEATN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35BrFN3O2S/c1-26(2)30(28,29)25-21-6-3-17(4-7-21)9-12-27-13-10-18(11-14-27)15-19-16-20(24)5-8-22(19)23/h5,8,16-18,21,25H,3-4,6-7,9-15H2,1-2H3.
What are the key properties of 4-[(2-bromo-5-fluorophenyl)methyl]-1-[2-[4-(dimethylsulfamoylamino)cyclohexyl]ethyl]piperidine?
4-[(2-bromo-5-fluorophenyl)methyl]-1-[2-[4-(dimethylsulfamoylamino)cyclohexyl]ethyl]piperidine has a molecular weight of 504.51 g/mol, XLogP of 4.19, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-bromo-5-fluorophenyl)methyl]-1-[2-[4-(dimethylsulfamoylamino)cyclohexyl]ethyl]piperidine is sourced from PubChem (CID 23028921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).